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- ChemComp-UEC: 2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEC
NameName: 2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19] ...Name: 2-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

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Chemical information

Composition
Formula: C38H47FN8O7 / Number of atoms: 101 / Formula weight: 746.828 / Formal charge: 0
Others

8e36

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E36
History
Create componentAug 17, 2022
Initial releaseJun 28, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CC(C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)C=C(C)C=CCNC(=O)C=CC1CC(=O)NCCn1cc(nn1)c1ccncc1
CACTVS 3.385CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1CC(=O)NCCn4cc(nn4)c5ccncc5)n3
OpenEye OEToolkits 2.0.7CC1=CC(CC(Cc2nc(co2)C(=O)N3CCCC3C(=O)OC(C(C=CC(=O)NCC=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C)F)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1CC(=O)NCCn4cc(nn4)c5ccncc5)n3
OpenEye OEToolkits 2.0.7C/C/1=C\[C@H](C[C@H](Cc2nc(co2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]([C@@H](/C=C/C(=O)NC\C=C1)CC(=O)NCCn4cc(nn4)c5ccncc5)C(C)C)F)O

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InChI

InChI 1.06InChI=1S/C38H47FN8O7/c1-24(2)36-27(19-34(50)42-15-17-46-22-30(44-45-46)26-10-13-40-14-11-26)8-9-33(49)41-12-4-6-25(3)18-29(48)20-28(39)21-35-43-31(23-53-35)37(51)47-16-5-7-32(47)38(52)54-36/h4,6,8-11,13-14,18,22-24,27-29,32,36,48H,5,7,12,15-17,19-21H2,1-3H3,(H,41,49)(H,42,50)/b6-4+,9-8+,25-18+/t27-,28+,29+,32+,36+/m0/s1

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InChIKey

InChI 1.06ZKKDHTKKKXTJNA-MYNZRUMZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(3R,4R,5E,10E,12E,14S,16R,23S,26aR)-16-fluoro-14-hydroxy-12-methyl-1,7,22-trioxo-3-(propan-2-yl)-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-4-yl]-N-{2-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
OpenEye OEToolkits 2.0.72-[(7~{R},10~{R},11~{R},12~{E},17~{E},19~{E},21~{S},23~{R})-23-fluoranyl-19-methyl-21-oxidanyl-2,8,14-tris(oxidanylidene)-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaen-11-yl]-~{N}-[2-(4-pyridin-4-yl-1,2,3-triazol-1-yl)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-8e36:
E. coli 50S ribosome bound to compound streptogramin A analog 3146

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